NCID-ZINC05852841

MMsINC code: MMs02508240

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: o1c2c(cc1)C(C1C(C2)C2(C(CC1)C(CCC2)(C(OC)=O)C)C(O)=O)C
• InChI: InChI=1/C21H28O5/c1-12-13-5-6-17-20(2,19(24)25-3)8-4-9-21(17,18(22)23)15(13)11-16-14(12)7-10-26-16/h7,10,12-13,15,17H,4-6,8-9,11H2,1-3H3,(H,22,23)/t12-,13+,15+,17+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=146.693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -4.65319
• SlogP: 4.01577
• Reactive groups: 0

Topological Properties

• Globularity: 0.26363
• Sterimol/B1: 2.59019
• Sterimol/B2: 2.85909
• Sterimol/B3: 6.27093
• Sterimol/B4: 6.38632
• Sterimol/L: 13.9529

Surface and Volume Properties

• Accessible surface: 528.602
• Positive charged surface: 367.389
• Negative charged surface: 161.214
• Volume: 337.875
• Hydrophobic surface: 433.461
• Hydrophilic surface: 95.141

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1